(2S)-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C24H20ClN3O2S — CID 55939458

About (2S)-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 55939458) has the molecular formula C24H20ClN3O2S and a molecular weight of 449.96 g/mol. Its IUPAC name is (2S)-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 55939458
• Molecular Formula: C24H20ClN3O2S
• Molecular Weight: 449.96 g/mol
• Exact Mass: 449.10
• IUPAC Name: (2S)-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: N#CC(c1ccccc1)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1Cl
• InChI: InChI=1S/C24H20ClN3O2S/c25-20-14-17(10-11-18(20)19(15-26)16-6-2-1-3-7-16)27-23(29)21-8-4-12-28(21)24(30)22-9-5-13-31-22/h1-3,5-7,9-11,13-14,19,21H,4,8,12H2,(H,27,29)/t19?,21-/m0/s1
• InChIKey: DADOYWCNRNLYHY-QWAKEFERSA-N
• XLogP: 5.30
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.96
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 55939458) is (2S)-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is N#CC(c1ccccc1)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1Cl.

What is the InChIKey of (2S)-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is DADOYWCNRNLYHY-QWAKEFERSA-N. The full InChI is InChI=1S/C24H20ClN3O2S/c25-20-14-17(10-11-18(20)19(15-26)16-6-2-1-3-7-16)27-23(29)21-8-4-12-28(21)24(30)22-9-5-13-31-22/h1-3,5-7,9-11,13-14,19,21H,4,8,12H2,(H,27,29)/t19?,21-/m0/s1.

What are the key properties of (2S)-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

(2S)-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 449.96 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55939458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).